4-[(Z)-[3-oxo-4-[(2E)-2-[(E)-prop-1-enyl]penta-2,4-dienyl]-1,4-benzothiazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

C31H35N3O2S — CID 126634612

About 4-[(Z)-[3-oxo-4-[(2E)-2-[(E)-prop-1-enyl]penta-2,4-dienyl]-1,4-benzothiazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

4-[(Z)-[3-oxo-4-[(2E)-2-[(E)-prop-1-enyl]penta-2,4-dienyl]-1,4-benzothiazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 126634612) has the molecular formula C31H35N3O2S and a molecular weight of 513.71 g/mol. Its IUPAC name is 4-[(Z)-[3-oxo-4-[(2E)-2-[(E)-prop-1-enyl]penta-2,4-dienyl]-1,4-benzothiazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[(Z)-[3-oxo-4-[(2E)-2-[(E)-prop-1-enyl]penta-2,4-dienyl]-1,4-benzothiazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
• PubChem CID: 126634612
• Molecular Formula: C31H35N3O2S
• Molecular Weight: 513.71 g/mol
• Exact Mass: 513.24
• IUPAC Name: 4-[(Z)-[3-oxo-4-[(2E)-2-[(E)-prop-1-enyl]penta-2,4-dienyl]-1,4-benzothiazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
• SMILES: C=C/C=C(\C=C\C)CN1C(=O)/C(=C/c2ccc(C(=O)NCCCN3CCCC3)cc2)Sc2ccccc21
• InChI: InChI=1S/C31H35N3O2S/c1-3-10-25(11-4-2)23-34-27-12-5-6-13-28(27)37-29(31(34)36)22-24-14-16-26(17-15-24)30(35)32-18-9-21-33-19-7-8-20-33/h3-6,10-17,22H,1,7-9,18-21,23H2,2H3,(H,32,35)/b11-4+,25-10+,29-22-
• InChIKey: FXVHLLURPNEZKN-INMAYXRVSA-N
• XLogP: 6.07
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.71
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-oxo-4-[(2E)-2-[(E)-prop-1-enyl]penta-2,4-dienyl]-1,4-benzothiazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

The IUPAC name of 4-[(Z)-[3-oxo-4-[(2E)-2-[(E)-prop-1-enyl]penta-2,4-dienyl]-1,4-benzothiazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 126634612) is 4-[(Z)-[3-oxo-4-[(2E)-2-[(E)-prop-1-enyl]penta-2,4-dienyl]-1,4-benzothiazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

What is the SMILES notation for 4-[(Z)-[3-oxo-4-[(2E)-2-[(E)-prop-1-enyl]penta-2,4-dienyl]-1,4-benzothiazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

The canonical SMILES for 4-[(Z)-[3-oxo-4-[(2E)-2-[(E)-prop-1-enyl]penta-2,4-dienyl]-1,4-benzothiazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is C=C/C=C(\C=C\C)CN1C(=O)/C(=C/c2ccc(C(=O)NCCCN3CCCC3)cc2)Sc2ccccc21.

What is the InChIKey of 4-[(Z)-[3-oxo-4-[(2E)-2-[(E)-prop-1-enyl]penta-2,4-dienyl]-1,4-benzothiazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

The InChIKey is FXVHLLURPNEZKN-INMAYXRVSA-N. The full InChI is InChI=1S/C31H35N3O2S/c1-3-10-25(11-4-2)23-34-27-12-5-6-13-28(27)37-29(31(34)36)22-24-14-16-26(17-15-24)30(35)32-18-9-21-33-19-7-8-20-33/h3-6,10-17,22H,1,7-9,18-21,23H2,2H3,(H,32,35)/b11-4+,25-10+,29-22-.

What are the key properties of 4-[(Z)-[3-oxo-4-[(2E)-2-[(E)-prop-1-enyl]penta-2,4-dienyl]-1,4-benzothiazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

4-[(Z)-[3-oxo-4-[(2E)-2-[(E)-prop-1-enyl]penta-2,4-dienyl]-1,4-benzothiazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 513.71 g/mol, XLogP of 6.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[3-oxo-4-[(2E)-2-[(E)-prop-1-enyl]penta-2,4-dienyl]-1,4-benzothiazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 126634612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).